N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane

C21H39NO3S — CID 158846355

IUPACN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
SMILESC.CCC(C)(C)c1ccc(OCCCNS(C)(=O)=O)c(C(C)(C)CC)c1
InChIInChI=1S/C20H35NO3S.CH4/c1-8-19(3,4)16-11-12-18(17(15-16)20(5,6)9-2)24-14-10-13-21-25(7,22)23;/h11-12,15,21H,8-10,13-14H2,1-7H3;1H4
InChIKeyIYWRIIQXCIUPOH-UHFFFAOYSA-N
MW385.61 g/mol
LogP5.02
Rot. Bonds10

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane (PubChem CID 158846355) has the molecular formula C21H39NO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane.

Molecular Properties

Compound NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
PubChem CID158846355
Molecular FormulaC21H39NO3S
Molecular Weight385.61 g/mol
Exact Mass385.27
IUPAC NameN-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
SMILESC.CCC(C)(C)c1ccc(OCCCNS(C)(=O)=O)c(C(C)(C)CC)c1
InChIInChI=1S/C20H35NO3S.CH4/c1-8-19(3,4)16-11-12-18(17(15-16)20(5,6)9-2)24-14-10-13-21-25(7,22)23;/h11-12,15,21H,8-10,13-14H2,1-7H3;1H4
InChIKeyIYWRIIQXCIUPOH-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane?
The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane (CID 158846355) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane.
What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane?
The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane is C.CCC(C)(C)c1ccc(OCCCNS(C)(=O)=O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane?
The InChIKey is IYWRIIQXCIUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3S.CH4/c1-8-19(3,4)16-11-12-18(17(15-16)20(5,6)9-2)24-14-10-13-21-25(7,22)23;/h11-12,15,21H,8-10,13-14H2,1-7H3;1H4.
What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane?
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane has a molecular weight of 385.61 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane is sourced from PubChem (CID 158846355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).